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International Journal of Photoenergy
Volume 2013, Article ID 424620, 8 pages
Research Article

Computational Nanochemistry Study of the Molecular Structure and Properties of Chlorophyll a

1Centro de Investigación en Alimentación y Desarrollo (CIAD), Avenida Cuarta sur No. 3820, Fracc. Vencedores del Desierto Unidad Delicias, 33089 Delicias, CHIH, Mexico
2Laboratorio Virtual NANOCOSMOS, Centro de Investigación en Materiales Avanzados, Miguel de Cervantes 120, Complejo Industrial Chihuahua, 31109 Chihuahua, CHIH, Mexico

Received 10 October 2012; Accepted 23 December 2012

Academic Editor: Theodoros Dimopoulos

Copyright © 2013 Mónica Alvarado-González et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Supplementary Material

The Supplementary Materials consist of six tables. The first two show the optimized bond distances and optimized bond angles of the chlorophyll a molecule calculated with the M06, M06L, M06-2X and M06-HF density functionals together with the MIDIY and the DGDZVP basis sets. The remaining four tables present the transition assignments for the TD-DFT calculation of the UV-Vis spectrum of the chlorophyll a molecule with each of the four density functionals considered in this work and the MIDIY and DGDZVP basis sets.

  1. Supplementary Tables